PC-Compounds ::= { { id { id cid 5281677 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 10, 11, 23, 16, 24, 14, 31, 13, 20, 25, 22, 38, 10, 13, 14, 11, 12, 15, 13, 18, 19, 17, 16, 26, 17, 27, 20, 28, 21, 29, 22, 22, 30, 32, 33, 34, 35, 36, 37, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -5275, 10, -4 }, { 9036, 10, -4 }, { -49456, 10, -4 }, { -42917, 10, -4 }, { -18253, 10, -4 }, { 4623, 10, -3 }, { 57092, 10, -4 }, { -23719, 10, -4 }, { 355, 10, -3 }, { -18646, 10, -4 }, { -37, 10, -4 }, { 17578, 10, -4 }, { -1439, 10, -3 }, { -37451, 10, -4 }, { -27286, 10, -4 }, { -41003, 10, -4 }, { -46073, 10, -4 }, { 2541, 10, -3 }, { 23035, 10, -4 }, { 38687, 10, -4 }, { 36312, 10, -4 }, { 44138, 10, -4 }, { 1354, 10, -3 }, { -43614, 10, -4 }, { 53509, 10, -4 }, { -22763, 10, -4 }, { -56774, 10, -4 }, { 21214, 10, -4 }, { 17057, 10, -4 }, { 40499, 10, -4 }, { -36026, 10, -4 }, { 5265, 10, -4 }, { 18647, 10, -4 }, { 20707, 10, -4 }, { -36877, 10, -4 }, { -51777, 10, -4 }, { -38746, 10, -4 }, { 60905, 10, -4 }, { 60447, 10, -4 }, { 46636, 10, -4 }, { 59267, 10, -4 } }, y { { -8054, 10, -4 }, { 2581, 10, -3 }, { -24598, 10, -4 }, { 22358, 10, -4 }, { 30572, 10, -4 }, { -9164, 10, -4 }, { -14046, 10, -4 }, { 7675, 10, -4 }, { 2532, 10, -4 }, { -53, 10, -2 }, { 155, 10, -2 }, { -1809, 10, -4 }, { 1896, 10, -3 }, { 9883, 10, -4 }, { -1617, 10, -3 }, { -14008, 10, -4 }, { -1007, 10, -4 }, { -3469, 10, -4 }, { -4264, 10, -4 }, { -7579, 10, -4 }, { -8375, 10, -4 }, { -10032, 10, -4 }, { 29983, 10, -4 }, { -37613, 10, -4 }, { 2215, 10, -4 }, { -26033, 10, -4 }, { 621, 10, -4 }, { -17, 10, -2 }, { -3021, 10, -4 }, { -1027, 10, -3 }, { 291, 10, -2 }, { 33898, 10, -4 }, { 22046, 10, -4 }, { 38124, 10, -4 }, { -39047, 10, -4 }, { -44822, 10, -4 }, { -39793, 10, -4 }, { -15068, 10, -4 }, { 5747, 10, -4 }, { 10254, 10, -4 }, { -722, 10, -4 } }, z { { 1809, 10, -4 }, { 4484, 10, -4 }, { -3434, 10, -4 }, { -832, 10, -4 }, { 1981, 10, -4 }, { -16972, 10, -4 }, { 8144, 10, -4 }, { 557, 10, -4 }, { 3268, 10, -4 }, { 55, 10, -3 }, { 3344, 10, -4 }, { 451, 10, -3 }, { 1964, 10, -4 }, { -774, 10, -4 }, { -795, 10, -4 }, { -2123, 10, -4 }, { -2111, 10, -4 }, { -6916, 10, -4 }, { 17114, 10, -4 }, { -574, 10, -3 }, { 1829, 10, -3 }, { 6864, 10, -4 }, { -8262, 10, -4 }, { -3367, 10, -4 }, { -21551, 10, -4 }, { -736, 10, -4 }, { -3152, 10, -4 }, { -16797, 10, -4 }, { 26111, 10, -4 }, { 28136, 10, -4 }, { 191, 10, -4 }, { -14284, 10, -4 }, { -13755, 10, -4 }, { -6798, 10, -4 }, { -11883, 10, -4 }, { -4508, 10, -4 }, { 62, 10, -2 }, { -746, 10, -4 }, { -13857, 10, -4 }, { -24376, 10, -4 }, { -30369, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050978D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1021676, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50781, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 17415819535706150312", "10411042 1 18267016336167328387", "11796584 16 18198903605129623002", "11963148 33 17545591713759888819", "12236239 1 17822292323846614922", "12553582 1 18409167705880327427", "12616971 3 17458627757505697978", "12788726 201 18263371304090475249", "13009979 54 18059028292719086505", "13140716 1 18341044199080893505", "13540713 5 18339089310483143305", "13690498 29 18334582382081766279", "13782708 43 17632302212436798150", "14251757 5 18335995245422203750", "14386348 63 17703784782898340290", "14790565 3 17764316041955930449", "14910302 57 18126008157223552230", "17138139 8 17896028996183311666", "17492 89 18194394718207412275", "17804303 29 18342731901820866449", "1813 80 18341894112599076880", "18222031 100 18272931665073301551", "193927 3 18272090560564469295", "200 152 17023184860511865680", "20511986 3 17895185572417817788", "20600515 1 18270386222762096536", "20691752 17 17385996308260542625", "20871999 31 18409175402176846198", "21033648 29 17131536272225317691", "21065201 7 18272082751992048610", "21267235 1 18409449194116564267", "23366157 5 18042121136235862772", "23379529 103 18200041757960807807", "23402539 116 18337664226979572890", "23557571 272 18129656388486551472", "23559900 14 18343863320465388908", "25147074 1 18337684108700015609", "312423 11 18265339580791986555", "335352 9 18411132538155620621", "3411729 13 18198049477878887144", "474 4 16951146053067235044", "5104073 3 18271806873695010609", "6823239 73 18272929436459840568", "7237137 82 18259702294276552325", "7970288 3 18410849996957317410", "86090 222 16773257148614153494", "9709674 26 18119244206544703835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4734, 10, -1 }, { 1169, 10, -2 }, { 32, 10, -1 }, { 13, 10, -1 }, { 348, 10, -2 }, { 6, 10, -1 }, { -14, 10, -2 }, { -752, 10, -2 }, { -27, 10, -1 }, { -4, 10, 0 }, { -29, 10, -2 }, { 259, 10, -2 }, { -24, 10, -2 }, { -109, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1040747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2554, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 3, 8, 5, 4, 7, 6, 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.16", "10 0.08", "11 0.09", "12 0.03", "13 0.47", "14 0.08", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 0.08", "23 0.28", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.45", "38 0.45", "4 -0.53", "5 -0.57", "6 -0.36", "7 -0.53", "8 0.09", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 13 rings", "6 12 18 19 20 21 22 rings", "6 8 10 14 15 16 17 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 25 } } }